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OTAVA-ZINC02610797

 MMsINC code: MMs02579839
Type: Neutral
Formula: C19H19ClN4OS
SMILES:   Clc1ccc(cc1)CSc1nnc(n1\N=C\c1ccccc1O)CCC
InChI:   InChI=1/C19H19ClN4OS/c1-2-5-18-22-23-19(26-13-14-8-10-16(20)11-9-14)24(18)21-12-15-6-3-4-7-17(15)25/h3-4,6-12,25H,2,5,13H2,1H3/b21-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.907 g/mol  logS: -6.35719  SlogP: 5.03047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944634  Sterimol/B1: 2.45024  Sterimol/B2: 3.30207  Sterimol/B3: 4.46967
  Sterimol/B4: 9.90221  Sterimol/L: 17.3492 
 
 Surface and Volume Properties
  Accessible surface: 668.846  Positive charged surface: 360.186  Negative charged surface: 308.66  Volume: 359.625
  Hydrophobic surface: 530.367  Hydrophilic surface: 138.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.